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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:31:25 UTC

Update Date

2021-09-26 23:07:07 UTC

HMDB ID

HMDB0253708

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isovitexin

Description

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isovitexin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isovitexin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309131712542D          

 31 34  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  2  0  0  0  0
 25 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0253708
     RDKit          3D
Isovitexin
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.5430   -0.6933    3.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.4130    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -0.3608    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.0718    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    0.0056    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.6540    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -0.5428    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8024    0.1545   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.2461   -0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438    0.7677   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481    0.6737   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    0.1657   -0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    0.1270   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    0.3647   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    0.3135   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    0.5547   -2.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757    0.0250    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -0.1720    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -0.7340   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -0.6038   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -1.9101   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -2.9773   -1.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446    0.4905   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    1.6449   -1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061    0.8086    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    2.1280    1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.5438    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    1.7845    1.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -0.2048    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -0.4971    2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -0.1547    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -0.5754    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -1.1588    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   -1.0392    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6628    1.0535   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763    1.3305   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    1.1700   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    0.5959   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    0.7842   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -1.2505    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207   -0.4062   -2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -2.1745    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243   -1.8246   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -3.6716   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    0.1380   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9544    1.4606   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152    0.2024    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185    2.7502    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    0.0721    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    2.3623    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.6284    2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 27 18  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END


  Mrv1652309131712542D          

 31 34  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  2  0  0  0  0
 25 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253708

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2

> <INCHI_KEY>
MYXNWGACZJSMBT-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.604743004470244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.05063177133333335

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.712438533422715

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.137696568517564

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192626943843

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
106.03219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253708
     RDKit          3D
Isovitexin
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.5430   -0.6933    3.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.4130    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -0.3608    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.0718    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    0.0056    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.6540    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -0.5428    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8024    0.1545   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.2461   -0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438    0.7677   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481    0.6737   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    0.1657   -0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    0.1270   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    0.3647   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    0.3135   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    0.5547   -2.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757    0.0250    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -0.1720    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -0.7340   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -0.6038   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -1.9101   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -2.9773   -1.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446    0.4905   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    1.6449   -1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061    0.8086    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    2.1280    1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.5438    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    1.7845    1.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -0.2048    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -0.4971    2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -0.1547    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -0.5754    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -1.1588    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   -1.0392    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6628    1.0535   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763    1.3305   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    1.1700   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    0.5959   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    0.7842   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -1.2505    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207   -0.4062   -2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -2.1745    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243   -1.8246   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -3.6716   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    0.1380   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9544    1.4606   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152    0.2024    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185    2.7502    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    0.0721    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    2.3623    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.6284    2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 27 18  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

HEADER    PROTEIN                                 13-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-17         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   10   12                                                       
CONECT    6   11   13                                                       
CONECT    7   14   22                                                       
CONECT    8    1    2   12                                                  
CONECT    9    3    4   23                                                  
CONECT   10    5   15   24                                                  
CONECT   11    6   16   25                                                  
CONECT   12    5    8   30                                                  
CONECT   13    6   15   30                                                  
CONECT   14    7   17   31                                                  
CONECT   15   10   13   18                                                  
CONECT   16   11   18   21                                                  
CONECT   17   14   19   26                                                  
CONECT   18   15   16   27                                                  
CONECT   19   17   20   28                                                  
CONECT   20   19   21   29                                                  
CONECT   21   16   20   31                                                  
CONECT   22    7                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   12   13                                                       
CONECT   31   14   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0253708
HETATM    1  O1  UNL     1       1.543  -0.693   3.289  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.956  -0.413   2.109  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.306  -0.361   1.824  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.763  -0.072   0.594  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.197   0.006   0.230  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.128  -0.654   1.101  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.437  -0.543   0.696  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.802   0.155  -0.455  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.123   0.246  -0.849  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.844   0.768  -1.238  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.548   0.674  -0.867  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.886   0.166  -0.358  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.612   0.127  -0.141  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.751   0.365  -1.180  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.580   0.314  -0.982  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.415   0.555  -2.037  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.176   0.025   0.250  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.651  -0.172   0.280  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.178  -0.734  -0.812  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.423  -0.604  -1.213  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.164  -1.910  -1.011  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.583  -2.977  -1.681  1.00  0.00           O  
HETATM   23  C17 UNL     1      -5.245   0.491  -0.569  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.293   1.645  -1.344  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.906   0.809   0.854  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.252   2.128   1.122  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.471   0.544   1.274  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.867   1.784   1.657  1.00  0.00           O  
HETATM   29  C20 UNL     1      -0.294  -0.205   1.278  1.00  0.00           C  
HETATM   30  O10 UNL     1      -0.725  -0.497   2.526  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.086  -0.155   1.078  1.00  0.00           C  
HETATM   32  H1  UNL     1       4.020  -0.575   2.645  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.764  -1.159   1.942  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.204  -1.039   1.319  1.00  0.00           H  
HETATM   35  H4  UNL     1       9.663   1.053  -0.467  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.176   1.330  -2.124  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.775   1.170  -1.492  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.147   0.596  -2.189  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.023   0.784  -2.969  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.588  -1.250   0.921  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.521  -0.406  -2.330  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.223  -2.174   0.079  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.224  -1.825  -1.371  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.188  -3.672  -1.083  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.329   0.138  -0.574  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.954   1.461  -2.246  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.615   0.202   1.515  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.018   2.750   0.374  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.602   0.072   2.283  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.615   2.362   1.922  1.00  0.00           H  
HETATM   51  H20 UNL     1      -1.605  -0.628   2.953  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4    4   32
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   10
CONECT    9   35
CONECT   10   11   11   36
CONECT   11   37
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   38
CONECT   15   16   17   17
CONECT   16   39
CONECT   17   18   29
CONECT   18   19   27   40
CONECT   19   20
CONECT   20   21   23   41
CONECT   21   22   42   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   49
CONECT   28   50
CONECT   29   30   31   31
CONECT   30   51
END

HMDB0253708
     RDKit          3D
Isovitexin
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.5430   -0.6933    3.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.4130    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -0.3608    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.0718    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    0.0056    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.6540    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -0.5428    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8024    0.1545   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    0.2461   -0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438    0.7677   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481    0.6737   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    0.1657   -0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    0.1270   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    0.3647   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    0.3135   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    0.5547   -2.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757    0.0250    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -0.1720    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -0.7340   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -0.6038   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -1.9101   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -2.9773   -1.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446    0.4905   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    1.6449   -1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061    0.8086    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    2.1280    1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.5438    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    1.7845    1.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -0.2048    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -0.4971    2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -0.1547    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -0.5754    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -1.1588    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   -1.0392    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6628    1.0535   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763    1.3305   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    1.1700   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    0.5959   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    0.7842   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -1.2505    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207   -0.4062   -2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -2.1745    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243   -1.8246   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -3.6716   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    0.1380   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9544    1.4606   -2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152    0.2024    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185    2.7502    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    0.0721    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    2.3623    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.6284    2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 27 18  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2

InChI Key

MYXNWGACZJSMBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.37	ALOGPS
logP	-0.051	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.03 m³·mol⁻¹	ChemAxon
Polarizability	42.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.435	30932474
DeepCCS	[M-H]-	189.04	30932474
DeepCCS	[M-2H]-	222.253	30932474
DeepCCS	[M+Na]+	197.357	30932474
AllCCS	[M+H]+	204.2	32859911
AllCCS	[M+H-H2O]+	201.5	32859911
AllCCS	[M+NH4]+	206.6	32859911
AllCCS	[M+Na]+	207.3	32859911
AllCCS	[M-H]-	201.4	32859911
AllCCS	[M+Na-2H]-	202.1	32859911
AllCCS	[M+HCOO]-	202.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.843 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1904.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	107.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	354.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	398.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	386.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	661.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	335.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1329.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	381.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	283.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	234.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isovitexin	OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O	5444.8	Standard polar	33892256
Isovitexin	OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O	3677.4	Standard non polar	33892256
Isovitexin	OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O	4499.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isovitexin,4TMS,isomer #25	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4028.3	Semi standard non polar	33892256
Isovitexin,4TMS,isomer #25	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	3909.8	Standard non polar	33892256
Isovitexin,4TMS,isomer #25	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4763.8	Standard polar	33892256
Isovitexin,5TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	3937.5	Semi standard non polar	33892256
Isovitexin,5TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	3829.3	Standard non polar	33892256
Isovitexin,5TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4382.9	Standard polar	33892256
Isovitexin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4933.5	Semi standard non polar	33892256
Isovitexin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4717.6	Standard non polar	33892256
Isovitexin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=C(O)C=C1)O2	4900.2	Standard polar	33892256
Isovitexin,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	4922.4	Semi standard non polar	33892256
Isovitexin,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	4753.1	Standard non polar	33892256
Isovitexin,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1	4938.6	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016656

KNApSAcK ID

Not Available

Chemspider ID

3673312

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4475102

PDB ID

Not Available

ChEBI ID

139454

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Isovitexin (HMDB0253708)

MOL for HMDB0253708 (Isovitexin)

3D MOL for HMDB0253708 (Isovitexin)

3D SDF for HMDB0253708 (Isovitexin)

3D-SDF for HMDB0253708 (Isovitexin)

PDB for HMDB0253708 (Isovitexin)

3D PDB for HMDB0253708 (Isovitexin)

SMILES for HMDB0253708 (Isovitexin)

INCHI for HMDB0253708 (Isovitexin)

Structure for HMDB0253708 (Isovitexin)

3D Structure for HMDB0253708 (Isovitexin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized